CID 52924442

Pe(18:4(6z,9z,12z,15z)/14:1(9z))

Structural Information

Molecular Formula
C37H64NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C37H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,35H,3-4,6,8-9,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b7-5-,12-10-,13-11-,17-16-,21-20-/t35-/m1/s1
InChIKey
AUBOWNBLQGRZET-CGJCSFBASA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

681.43695 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.44423 260.0
[M+Na]+ 704.42617 265.3
[M+NH4]+ 699.47077 264.9
[M+K]+ 720.40011 264.7
[M-H]- 680.42967 254.2
[M+Na-2H]- 702.41162 262.2
[M]+ 681.43640 260.0
[M]- 681.43750 260.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.